CID 3573207

2-[(4-butyl-5-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(3,4-difluorophenyl)acetamide

Structural Information

Molecular Formula
C20H20F2N4OS
SMILES
CCCCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3
InChI
InChI=1S/C20H20F2N4OS/c1-2-3-11-26-19(14-7-5-4-6-8-14)24-25-20(26)28-13-18(27)23-15-9-10-16(21)17(22)12-15/h4-10,12H,2-3,11,13H2,1H3,(H,23,27)
InChIKey
TVFJCKYELKXOCY-UHFFFAOYSA-N
Compound name
2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1326 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13988 192.5
[M+Na]+ 425.12182 201.1
[M-H]- 401.12532 196.2
[M+NH4]+ 420.16642 201.6
[M+K]+ 441.09576 193.2
[M+H-H2O]+ 385.12986 180.4
[M+HCOO]- 447.13080 206.4
[M+CH3COO]- 461.14645 223.3
[M+Na-2H]- 423.10727 190.0
[M]+ 402.13205 194.7
[M]- 402.13315 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.